LAMMPS (22 Jul 2025 - Development - patch_22Jul2025-66-g83ae9bedbd-modified)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

units           lj
atom_style      atomic

lattice         fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region          box block 0 10 0 10 0 10
create_box      1 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  create_atoms CPU = 0.000 seconds
mass            * 1.0

velocity        all create 3.0 87287 loop geom

pair_style      lj/cut 2.5
pair_coeff      1 1 1.0 1.0 2.5

neighbor        0.3 bin
neigh_modify    every 20 delay 0 check no

region          half block 0 5 0 10 0 10
group           half region half
2200 atoms in group half

fix             1 all python/move py_nve.NVE_Group

thermo          50
run             250
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 20 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.222 | 3.222 | 3.222 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   3             -6.7733681      0             -2.2744931     -3.7033504    
        50   2.2803754     -5.6981497      0             -2.2784418      1.4026309    
       100   2.2571714     -5.6629932      0             -2.2780826      1.5883697    
       150   2.2437702     -5.6429595      0             -2.2781456      1.6923128    
       200   2.2521243     -5.6556289      0             -2.2782869      1.6180165    
       250   2.2557075     -5.6609797      0             -2.2782644      1.6293141    
Loop time of 2.31373 on 1 procs for 250 steps with 4000 atoms

Performance: 46677.830 tau/day, 108.051 timesteps/s, 432.202 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.21054    | 0.21054    | 0.21054    |   0.0 |  9.10
Neigh   | 0.037366   | 0.037366   | 0.037366   |   0.0 |  1.61
Comm    | 0.003807   | 0.003807   | 0.003807   |   0.0 |  0.16
Output  | 0.00011988 | 0.00011988 | 0.00011988 |   0.0 |  0.01
Modify  | 2.061      | 2.061      | 2.061      |   0.0 | 89.08
Other   |            | 0.0008617  |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5696 ave        5696 max        5696 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         153353 ave      153353 max      153353 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 153353
Ave neighs/atom = 38.33825
Neighbor list builds = 12
Dangerous builds not checked
Total wall time: 0:00:02
